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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:42:32 UTC

Update Date

2022-03-07 02:54:14 UTC

HMDB ID

HMDB0034785

Secondary Accession Numbers

HMDB34785

Metabolite Identification

Common Name

Vitisifuran A

Description

Vitisifuran A belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Vitisifuran A has been detected, but not quantified in, alcoholic beverages and fruits. This could make vitisifuran a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Vitisifuran A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061308042D          

 68 78  0  0  0  0            999 V2000
    1.5781   -4.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -5.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -8.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -9.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -8.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -7.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -3.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -6.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -7.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -4.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -8.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -4.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -9.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    2.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -5.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -6.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -2.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -5.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -7.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -7.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -0.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -7.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -8.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -4.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404  -10.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    2.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -5.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -6.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -2.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -5.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    0.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 17 16  2  0  0  0  0
 18  2  2  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27 19  2  0  0  0  0
 28  4  2  0  0  0  0
 28  5  1  0  0  0  0
 29  6  2  0  0  0  0
 29  7  1  0  0  0  0
 30  8  2  0  0  0  0
 30  9  1  0  0  0  0
 31  3  1  0  0  0  0
 31 20  2  0  0  0  0
 32 10  2  0  0  0  0
 32 11  1  0  0  0  0
 33 12  2  0  0  0  0
 33 13  1  0  0  0  0
 34 14  2  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 35 23  2  0  0  0  0
 36 20  1  0  0  0  0
 36 25  2  0  0  0  0
 37 21  2  0  0  0  0
 37 24  1  0  0  0  0
 38 22  2  0  0  0  0
 38 26  1  0  0  0  0
 39 17  1  0  0  0  0
 40 19  1  0  0  0  0
 41 22  1  0  0  0  0
 42 21  1  0  0  0  0
 43 18  1  0  0  0  0
 43 40  2  0  0  0  0
 44 23  1  0  0  0  0
 44 39  2  0  0  0  0
 45 24  2  0  0  0  0
 46 25  1  0  0  0  0
 47 26  2  0  0  0  0
 48 31  1  0  0  0  0
 48 46  2  0  0  0  0
 49 28  1  0  0  0  0
 50 40  1  0  0  0  0
 50 41  1  0  0  0  0
 50 49  1  0  0  0  0
 51 42  2  0  0  0  0
 51 45  1  0  0  0  0
 51 49  1  0  0  0  0
 52 41  2  0  0  0  0
 52 47  1  0  0  0  0
 53 39  1  0  0  0  0
 53 48  1  0  0  0  0
 54 42  1  0  0  0  0
 54 52  1  0  0  0  0
 55 29  1  0  0  0  0
 55 53  2  0  0  0  0
 56 30  1  0  0  0  0
 56 54  1  0  0  0  0
 57 32  1  0  0  0  0
 58 33  1  0  0  0  0
 59 34  1  0  0  0  0
 60 35  1  0  0  0  0
 61 36  1  0  0  0  0
 62 37  1  0  0  0  0
 63 38  1  0  0  0  0
 64 43  1  0  0  0  0
 65 44  1  0  0  0  0
 66 45  1  0  0  0  0
 67 46  1  0  0  0  0
 67 55  1  0  0  0  0
 68 47  1  0  0  0  0
 68 56  1  0  0  0  0
M  END

HMDB0034785
     RDKit          3D
Vitisifuran A
108118  0  0  0  0  0  0  0  0999 V2000
   -8.5788    0.4738   -4.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1790    0.2655   -3.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779    1.3298   -2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890    1.1252   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3997   -0.1384   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9826   -0.3586    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7395   -0.7638    1.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0815   -0.8649    2.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4265   -1.2257    4.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210   -1.2316    5.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861   -1.5945    6.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -0.8694    4.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -0.4988    3.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -0.1326    3.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -0.4792    2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -0.0552    2.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    0.8901    3.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    1.2292    3.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    0.6240    2.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.9352    2.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -0.3402    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -1.0511    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.3948   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.7365   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -0.2954   -2.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.6673   -3.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    0.5272   -3.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    0.9069   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    0.4297   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.9966   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    0.0087   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    0.3042   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064   -0.4840    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563   -0.1481    0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -1.5390    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -1.8233    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -2.9071    2.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -1.0507    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -1.6660    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -3.0225    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -3.2289   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -4.4526   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -5.4810   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -6.7092   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -5.2626   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -4.0569    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    1.5905   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743    2.9724   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    3.5872   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    4.9086   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115    5.6502   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742    6.9695   -1.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    5.0480   -2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    3.7617   -2.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    1.7225   -3.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.6355    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -0.4907    2.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733   -0.1618    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    0.3834    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150   -0.2877   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.2643   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.5451   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    2.0870   -1.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    2.2403   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    1.6854    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865    2.3875    1.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8012   -1.1909   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023   -1.0120   -2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5598    0.6599   -4.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7812    2.3322   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0697    1.9779   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4424   -1.5146    4.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052   -2.5833    6.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -0.8572    5.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    0.5522    4.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -1.2025    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    1.3761    4.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    1.9774    3.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.6316    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -1.9647    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.3921   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -1.4898   -4.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    0.9246   -4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    1.8786   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485    1.1309   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094    0.6172   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4327   -2.1416    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -3.3619    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -1.9395    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68108  1  0
M  END


  Mrv0541 05061308042D          

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M  END
> <DATABASE_ID>
HMDB0034785

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=C(C(C3C2=C(O)C=CC(\C=C\C3=CC(O)=CC4=C3C(=C(O4)C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3)=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H40O12/c57-32-10-4-28(5-11-32)49-50(41-22-38(63)26-47-52(41)54(42-21-37(62)24-45(66)51(42)49)56(68-47)30-8-14-34(59)15-9-30)40-19-27(2-18-43(40)64)1-3-31-20-36(61)25-46-48(31)53(39-17-16-35(60)23-44(39)65)55(67-46)29-6-12-33(58)13-7-29/h1-26,49-50,54,56-66H/b3-1+

> <INCHI_KEY>
NOZYZQHNBQSLNF-HNQUOIGGSA-N

> <FORMULA>
C56H40O12

> <MOLECULAR_WEIGHT>
904.9096

> <EXACT_MASS>
904.251976744

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
94.18132309712513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{5-[(E)-2-[3-(2,4-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl}-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
11.221006123999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.668949894499582

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.193409758074742

> <JCHEM_PKA_STRONGEST_BASIC>
-5.456330881903168

> <JCHEM_POLAR_SURFACE_AREA>
224.67

> <JCHEM_REFRACTIVITY>
256.5024000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{5-[(E)-2-[3-(2,4-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl}-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034785
     RDKit          3D
Vitisifuran A
108118  0  0  0  0  0  0  0  0999 V2000
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   -7.7779    1.3298   -2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890    1.1252   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3997   -0.1384   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9826   -0.3586    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7395   -0.7638    1.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4265   -1.2257    4.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210   -1.2316    5.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5795   -0.2695   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    2.6002   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3482    3.3430    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8317   -2.2297   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5173   -1.8475   -3.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.946  -9.121   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.526  -8.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.298 -10.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.848  -6.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.234  -5.255   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.614 -15.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.080 -17.589   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.540   1.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.669   3.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.537  -7.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.923  -6.632   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.874 -16.294   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.339 -18.475   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.638   2.851   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.766   4.751   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.815 -12.386   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.583 -13.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.361  -6.740   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.707  -6.464   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.718 -11.640   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.699  -0.007   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.090  -2.983   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.215 -10.252   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.542  -1.935   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.957 -14.297   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.760  -0.402   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.059  -7.862   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.697  -5.162   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.217 -16.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.056   2.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.185 -11.778   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.074  -7.917   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.736 -17.827   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.250   4.341   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.631 -10.857   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.605 -12.899   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.177  -0.439   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.170  -1.886   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.167 -12.705   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.821  -5.205   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.490  -2.618   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.585  -1.071   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.287  -5.343   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.017 -11.176   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.428  -2.999   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.423 -14.434   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.730  -0.015   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.537 -13.175   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.008  -3.785   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.468  -3.808   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.950  -2.567   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.811  -1.112   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.065 -13.629   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.188  -0.423   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.042 -15.169   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.959   1.100   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.763  -9.295   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -3.995 -18.714   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       7.348   5.422   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.863  -9.933   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.139 -12.761   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       8.290   0.626   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.661  -2.274   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.599  -4.084   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.433 -10.571   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.793  -4.495   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.499 -15.666   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.440   1.352   0.000  0.00  0.00           O+0
CONECT    1    3   27                                                       
CONECT    2   18   27                                                       
CONECT    3    1   31                                                       
CONECT    4   10   28                                                       
CONECT    5   11   28                                                       
CONECT    6   12   29                                                       
CONECT    7   13   29                                                       
CONECT    8   14   30                                                       
CONECT    9   15   30                                                       
CONECT   10    4   32                                                       
CONECT   11    5   32                                                       
CONECT   12    6   33                                                       
CONECT   13    7   33                                                       
CONECT   14    8   34                                                       
CONECT   15    9   34                                                       
CONECT   16   17   35                                                       
CONECT   17   16   39                                                       
CONECT   18    2   43                                                       
CONECT   19   27   40                                                       
CONECT   20   31   36                                                       
CONECT   21   37   42                                                       
CONECT   22   38   41                                                       
CONECT   23   35   44                                                       
CONECT   24   37   45                                                       
CONECT   25   36   46                                                       
CONECT   26   38   47                                                       
CONECT   27    1    2   19                                                  
CONECT   28    4    5   49                                                  
CONECT   29    6    7   55                                                  
CONECT   30    8    9   56                                                  
CONECT   31    3   20   48                                                  
CONECT   32   10   11   57                                                  
CONECT   33   12   13   58                                                  
CONECT   34   14   15   59                                                  
CONECT   35   16   23   60                                                  
CONECT   36   20   25   61                                                  
CONECT   37   21   24   62                                                  
CONECT   38   22   26   63                                                  
CONECT   39   17   44   53                                                  
CONECT   40   19   43   50                                                  
CONECT   41   22   50   52                                                  
CONECT   42   21   51   54                                                  
CONECT   43   18   40   64                                                  
CONECT   44   23   39   65                                                  
CONECT   45   24   51   66                                                  
CONECT   46   25   48   67                                                  
CONECT   47   26   52   68                                                  
CONECT   48   31   46   53                                                  
CONECT   49   28   50   51                                                  
CONECT   50   40   41   49                                                  
CONECT   51   42   45   49                                                  
CONECT   52   41   47   54                                                  
CONECT   53   39   48   55                                                  
CONECT   54   42   52   56                                                  
CONECT   55   29   53   67                                                  
CONECT   56   30   54   68                                                  
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   43                                                            
CONECT   65   44                                                            
CONECT   66   45                                                            
CONECT   67   46   55                                                       
CONECT   68   47   56                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  156    0
END

COMPND    HMDB0034785
HETATM    1  O1  UNL     1      -8.579   0.474  -4.468  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.179   0.266  -3.138  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.778   1.330  -2.366  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.389   1.125  -1.072  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.400  -0.138  -0.547  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.983  -0.359   0.826  1.00  0.00           C  
HETATM    7  O2  UNL     1      -7.740  -0.764   1.795  1.00  0.00           O  
HETATM    8  C6  UNL     1      -7.082  -0.865   2.912  1.00  0.00           C  
HETATM    9  C7  UNL     1      -7.426  -1.226   4.189  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.521  -1.232   5.211  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.886  -1.594   6.492  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.217  -0.869   4.960  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.823  -0.499   3.664  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.443  -0.133   3.515  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.583  -0.479   2.610  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.183  -0.055   2.515  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.611   0.890   3.334  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.717   1.229   3.238  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.524   0.624   2.308  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.868   0.935   2.177  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.019  -0.340   1.445  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.838  -1.051   0.434  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.932  -0.395  -0.890  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.838  -0.736  -1.702  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.672  -0.295  -2.987  1.00  0.00           C  
HETATM   26  O5  UNL     1      -0.442  -0.667  -3.763  1.00  0.00           O  
HETATM   27  C22 UNL     1       1.645   0.527  -3.483  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.761   0.907  -2.724  1.00  0.00           C  
HETATM   29  C24 UNL     1       2.870   0.430  -1.442  1.00  0.00           C  
HETATM   30  C25 UNL     1       4.091   0.997  -0.885  1.00  0.00           C  
HETATM   31  C26 UNL     1       4.873   0.009  -0.119  1.00  0.00           C  
HETATM   32  C27 UNL     1       6.223   0.304  -0.184  1.00  0.00           C  
HETATM   33  C28 UNL     1       7.106  -0.484   0.515  1.00  0.00           C  
HETATM   34  O6  UNL     1       8.456  -0.148   0.419  1.00  0.00           O  
HETATM   35  C29 UNL     1       6.699  -1.539   1.265  1.00  0.00           C  
HETATM   36  C30 UNL     1       5.326  -1.823   1.317  1.00  0.00           C  
HETATM   37  O7  UNL     1       5.030  -2.907   2.106  1.00  0.00           O  
HETATM   38  C31 UNL     1       4.381  -1.051   0.620  1.00  0.00           C  
HETATM   39  C32 UNL     1       3.092  -1.666   0.883  1.00  0.00           C  
HETATM   40  C33 UNL     1       3.163  -3.023   0.181  1.00  0.00           C  
HETATM   41  C34 UNL     1       4.058  -3.229  -0.840  1.00  0.00           C  
HETATM   42  C35 UNL     1       4.105  -4.453  -1.512  1.00  0.00           C  
HETATM   43  C36 UNL     1       3.254  -5.481  -1.165  1.00  0.00           C  
HETATM   44  O8  UNL     1       3.284  -6.709  -1.824  1.00  0.00           O  
HETATM   45  C37 UNL     1       2.361  -5.263  -0.139  1.00  0.00           C  
HETATM   46  C38 UNL     1       2.322  -4.057   0.515  1.00  0.00           C  
HETATM   47  C39 UNL     1       4.796   1.590  -2.028  1.00  0.00           C  
HETATM   48  C40 UNL     1       5.274   2.972  -1.793  1.00  0.00           C  
HETATM   49  C41 UNL     1       5.465   3.587  -0.595  1.00  0.00           C  
HETATM   50  C42 UNL     1       5.926   4.909  -0.489  1.00  0.00           C  
HETATM   51  C43 UNL     1       6.211   5.650  -1.609  1.00  0.00           C  
HETATM   52  O9  UNL     1       6.674   6.969  -1.564  1.00  0.00           O  
HETATM   53  C44 UNL     1       6.026   5.048  -2.840  1.00  0.00           C  
HETATM   54  C45 UNL     1       5.576   3.762  -2.926  1.00  0.00           C  
HETATM   55  O10 UNL     1       3.828   1.723  -3.056  1.00  0.00           O  
HETATM   56  C46 UNL     1      -0.322  -0.636   1.590  1.00  0.00           C  
HETATM   57  C47 UNL     1      -5.738  -0.491   2.649  1.00  0.00           C  
HETATM   58  C48 UNL     1      -5.673  -0.162   1.327  1.00  0.00           C  
HETATM   59  C49 UNL     1      -4.596   0.383   0.530  1.00  0.00           C  
HETATM   60  C50 UNL     1      -4.015  -0.288  -0.523  1.00  0.00           C  
HETATM   61  C51 UNL     1      -3.025   0.264  -1.314  1.00  0.00           C  
HETATM   62  C52 UNL     1      -2.573   1.545  -1.067  1.00  0.00           C  
HETATM   63  O11 UNL     1      -1.562   2.087  -1.888  1.00  0.00           O  
HETATM   64  C53 UNL     1      -3.127   2.240  -0.031  1.00  0.00           C  
HETATM   65  C54 UNL     1      -4.124   1.685   0.767  1.00  0.00           C  
HETATM   66  O12 UNL     1      -4.686   2.388   1.818  1.00  0.00           O  
HETATM   67  C55 UNL     1      -7.801  -1.191  -1.323  1.00  0.00           C  
HETATM   68  C56 UNL     1      -8.202  -1.012  -2.645  1.00  0.00           C  
HETATM   69  H1  UNL     1      -9.560   0.660  -4.588  1.00  0.00           H  
HETATM   70  H2  UNL     1      -7.781   2.332  -2.821  1.00  0.00           H  
HETATM   71  H3  UNL     1      -7.070   1.978  -0.459  1.00  0.00           H  
HETATM   72  H4  UNL     1      -8.442  -1.515   4.393  1.00  0.00           H  
HETATM   73  H5  UNL     1      -6.805  -2.583   6.743  1.00  0.00           H  
HETATM   74  H6  UNL     1      -4.469  -0.857   5.739  1.00  0.00           H  
HETATM   75  H7  UNL     1      -3.049   0.552   4.295  1.00  0.00           H  
HETATM   76  H8  UNL     1      -2.913  -1.202   1.882  1.00  0.00           H  
HETATM   77  H9  UNL     1      -1.251   1.376   4.075  1.00  0.00           H  
HETATM   78  H10 UNL     1       1.155   1.977   3.890  1.00  0.00           H  
HETATM   79  H11 UNL     1       3.330   1.632   2.769  1.00  0.00           H  
HETATM   80  H12 UNL     1       1.158  -1.965   0.199  1.00  0.00           H  
HETATM   81  H13 UNL     1       0.070  -1.392  -1.295  1.00  0.00           H  
HETATM   82  H14 UNL     1      -0.394  -1.490  -4.330  1.00  0.00           H  
HETATM   83  H15 UNL     1       1.590   0.925  -4.499  1.00  0.00           H  
HETATM   84  H16 UNL     1       3.835   1.879  -0.198  1.00  0.00           H  
HETATM   85  H17 UNL     1       6.549   1.131  -0.773  1.00  0.00           H  
HETATM   86  H18 UNL     1       8.809   0.617  -0.119  1.00  0.00           H  
HETATM   87  H19 UNL     1       7.433  -2.142   1.810  1.00  0.00           H  
HETATM   88  H20 UNL     1       4.234  -3.362   2.381  1.00  0.00           H  
HETATM   89  H21 UNL     1       2.952  -1.940   1.966  1.00  0.00           H  
HETATM   90  H22 UNL     1       4.731  -2.439  -1.126  1.00  0.00           H  
HETATM   91  H23 UNL     1       4.802  -4.623  -2.312  1.00  0.00           H  
HETATM   92  H24 UNL     1       3.944  -6.824  -2.562  1.00  0.00           H  
HETATM   93  H25 UNL     1       1.690  -6.071   0.134  1.00  0.00           H  
HETATM   94  H26 UNL     1       1.623  -3.873   1.326  1.00  0.00           H  
HETATM   95  H27 UNL     1       5.669   1.006  -2.412  1.00  0.00           H  
HETATM   96  H28 UNL     1       5.265   3.036   0.336  1.00  0.00           H  
HETATM   97  H29 UNL     1       6.067   5.359   0.476  1.00  0.00           H  
HETATM   98  H30 UNL     1       7.672   7.156  -1.527  1.00  0.00           H  
HETATM   99  H31 UNL     1       6.258   5.655  -3.725  1.00  0.00           H  
HETATM  100  H32 UNL     1       5.436   3.304  -3.894  1.00  0.00           H  
HETATM  101  H33 UNL     1      -0.778  -1.387   0.939  1.00  0.00           H  
HETATM  102  H34 UNL     1      -4.372  -1.299  -0.718  1.00  0.00           H  
HETATM  103  H35 UNL     1      -2.580  -0.269  -2.137  1.00  0.00           H  
HETATM  104  H36 UNL     1      -1.893   2.600  -2.724  1.00  0.00           H  
HETATM  105  H37 UNL     1      -2.795   3.249   0.192  1.00  0.00           H  
HETATM  106  H38 UNL     1      -4.348   3.343   2.002  1.00  0.00           H  
HETATM  107  H39 UNL     1      -7.832  -2.230  -0.966  1.00  0.00           H  
HETATM  108  H40 UNL     1      -8.517  -1.847  -3.248  1.00  0.00           H  
CONECT    1    2   69
CONECT    2    3    3   68
CONECT    3    4   70
CONECT    4    5    5   71
CONECT    5    6   67
CONECT    6    7   58   58
CONECT    7    8
CONECT    8    9    9   57
CONECT    9   10   72
CONECT   10   11   12   12
CONECT   11   73
CONECT   12   13   74
CONECT   13   14   57   57
CONECT   14   15   15   75
CONECT   15   16   76
CONECT   16   17   17   56
CONECT   17   18   77
CONECT   18   19   19   78
CONECT   19   20   21
CONECT   20   79
CONECT   21   22   56   56
CONECT   22   23   39   80
CONECT   23   24   24   29
CONECT   24   25   81
CONECT   25   26   27   27
CONECT   26   82
CONECT   27   28   83
CONECT   28   29   29   55
CONECT   29   30
CONECT   30   31   47   84
CONECT   31   32   32   38
CONECT   32   33   85
CONECT   33   34   35   35
CONECT   34   86
CONECT   35   36   87
CONECT   36   37   38   38
CONECT   37   88
CONECT   38   39
CONECT   39   40   89
CONECT   40   41   41   46
CONECT   41   42   90
CONECT   42   43   43   91
CONECT   43   44   45
CONECT   44   92
CONECT   45   46   46   93
CONECT   46   94
CONECT   47   48   55   95
CONECT   48   49   49   54
CONECT   49   50   96
CONECT   50   51   51   97
CONECT   51   52   53
CONECT   52   98
CONECT   53   54   54   99
CONECT   54  100
CONECT   56  101
CONECT   57   58
CONECT   58   59
CONECT   59   60   60   65
CONECT   60   61  102
CONECT   61   62   62  103
CONECT   62   63   64
CONECT   63  104
CONECT   64   65   65  105
CONECT   65   66
CONECT   66  106
CONECT   67   68   68  107
CONECT   68  108
END

HMDB0034785
     RDKit          3D
Vitisifuran A
108118  0  0  0  0  0  0  0  0999 V2000
   -8.5788    0.4738   -4.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1790    0.2655   -3.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779    1.3298   -2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890    1.1252   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3997   -0.1384   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9826   -0.3586    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7395   -0.7638    1.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0815   -0.8649    2.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4265   -1.2257    4.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210   -1.2316    5.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861   -1.5945    6.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -0.8694    4.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -0.4988    3.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -0.1326    3.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -0.4792    2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -0.0552    2.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    0.8901    3.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    1.2292    3.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    0.6240    2.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.9352    2.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -0.3402    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -1.0511    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.3948   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.7365   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -0.2954   -2.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.6673   -3.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    0.5272   -3.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    0.9069   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    0.4297   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.9966   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    0.0087   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    0.3042   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064   -0.4840    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563   -0.1481    0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -1.5390    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -1.8233    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -2.9071    2.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -1.0507    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -1.6660    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -3.0225    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -3.2289   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -4.4526   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -5.4810   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -6.7092   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -5.2626   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -4.0569    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    1.5905   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743    2.9724   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    3.5872   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    4.9086   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115    5.6502   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742    6.9695   -1.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    5.0480   -2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    3.7617   -2.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    1.7225   -3.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.6355    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -0.4907    2.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733   -0.1618    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    0.3834    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150   -0.2877   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.2643   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.5451   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    2.0870   -1.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    2.2403   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    1.6854    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865    2.3875    1.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8012   -1.1909   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023   -1.0120   -2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5598    0.6599   -4.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7812    2.3322   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0697    1.9779   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4424   -1.5146    4.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052   -2.5833    6.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -0.8572    5.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    0.5522    4.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -1.2025    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    1.3761    4.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    1.9774    3.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.6316    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -1.9647    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.3921   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -1.4898   -4.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    0.9246   -4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    1.8786   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485    1.1309   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094    0.6172   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4327   -2.1416    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -3.3619    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -1.9395    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7311   -2.4391   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019   -4.6227   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -6.8242   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -6.0708    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233   -3.8730    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    1.0065   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645    3.0362    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    5.3593    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716    7.1564   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    5.6547   -3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    3.3040   -3.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -1.3867    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -1.2987   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -0.2695   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    2.6002   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    3.2486    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    3.3430    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8317   -2.2297   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5173   -1.8475   -3.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₅₆H₄₀O₁₂

Average Molecular Weight

904.9096

Monoisotopic Molecular Weight

904.251976744

IUPAC Name

9-{5-[(E)-2-[3-(2,4-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl}-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=C(C(C3C2=C(O)C=CC(\C=C\C3=CC(O)=CC4=C3C(=C(O4)C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3)=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1

InChI Identifier

InChI=1S/C56H40O12/c57-32-10-4-28(5-11-32)49-50(41-22-38(63)26-47-52(41)54(42-21-37(62)24-45(66)51(42)49)56(68-47)30-8-14-34(59)15-9-30)40-19-27(2-18-43(40)64)1-3-31-20-36(61)25-46-48(31)53(39-17-16-35(60)23-44(39)65)55(67-46)29-6-12-33(58)13-7-29/h1-26,49-50,54,56-66H/b3-1+

InChI Key

NOZYZQHNBQSLNF-HNQUOIGGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Linear 1,7-diphenylheptane skeleton
Phenylbenzofuran
2-phenylbenzofuran
Dibenzocycloheptene
Stilbene
Coumaran
Benzofuran
Resorcinol
Styrene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034785)
Cell membrane (HMDB: HMDB0034785)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034785)

Source

Exogenous

Exogenous (HMDB: HMDB0034785)

Food

Food (HMDB: HMDB0034785)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0034785)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034785)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	6.61	ALOGPS
logP	11.22	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	224.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	256.5 m³·mol⁻¹	ChemAxon
Polarizability	94.18 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	298.746	30932474
DeepCCS	[M-H]-	297.023	30932474
DeepCCS	[M-2H]-	331.057	30932474
DeepCCS	[M+Na]+	305.075	30932474
AllCCS	[M+H]+	290.0	32859911
AllCCS	[M+H-H2O]+	290.0	32859911
AllCCS	[M+NH4]+	290.0	32859911
AllCCS	[M+Na]+	290.0	32859911
AllCCS	[M-H]-	223.4	32859911
AllCCS	[M+Na-2H]-	227.1	32859911
AllCCS	[M+HCOO]-	231.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.17 minutes	32390414
Predicted by Siyang on May 30, 2022	18.2857 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2981.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	164.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	298.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	679.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1313.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	730.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	337.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1679.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	814.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2039.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	693.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	495.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	199.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	269.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisifuran A 10V, Positive-QTOF	splash10-0a4i-0001130139-425d0bab2ccf1c4b19f7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisifuran A 20V, Positive-QTOF	splash10-0a4i-0002180291-99114729e6d2c5f8cf32	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisifuran A 40V, Positive-QTOF	splash10-000i-0102613590-7bfb4c22f24f23ba1ded	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisifuran A 10V, Negative-QTOF	splash10-0udi-0000100019-123b65142ffbd838d30b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisifuran A 20V, Negative-QTOF	splash10-0zfr-1700400198-299601c5565802cb4ae2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisifuran A 40V, Negative-QTOF	splash10-0a4i-1501200090-9ceca5949de6143f6b77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisifuran A 10V, Negative-QTOF	splash10-0udi-0000000009-a03c74279bf0df0bedde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisifuran A 20V, Negative-QTOF	splash10-0udi-0000000149-0a744801f9e97567efa6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisifuran A 40V, Negative-QTOF	splash10-052p-2000000190-45241affde0bfaa76ae8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisifuran A 10V, Positive-QTOF	splash10-0a4i-0000000019-a458292ab81e44181ab6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisifuran A 20V, Positive-QTOF	splash10-0a4i-0000100039-e081dc0526ffcae119e4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisifuran A 40V, Positive-QTOF	splash10-0a6r-9501100571-86eafb474450a8ef54e5	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013340

KNApSAcK ID

Not Available

Chemspider ID

35013784

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751625

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Vitisifuran A (HMDB0034785)

MOL for HMDB0034785 (Vitisifuran A)

3D MOL for HMDB0034785 (Vitisifuran A)

3D SDF for HMDB0034785 (Vitisifuran A)

3D-SDF for HMDB0034785 (Vitisifuran A)

PDB for HMDB0034785 (Vitisifuran A)

3D PDB for HMDB0034785 (Vitisifuran A)

SMILES for HMDB0034785 (Vitisifuran A)

INCHI for HMDB0034785 (Vitisifuran A)

Structure for HMDB0034785 (Vitisifuran A)

3D Structure for HMDB0034785 (Vitisifuran A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra